============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 -9.959 -4.372 -5.426 -99.200 -91.000 TYR 23 0.840 -5.164 -2.186 -1.217 -99.200 -91.000 TYR 38 0.840 -1.648 -3.245 -13.150 -99.200 -91.000 HIS 44 0.900 1.790 -6.834 -10.868 -99.200 -91.000 HIS 50 0.900 5.033 -10.122 -13.416 -99.200 -91.000 PHE 55 1.000 8.817 -6.003 1.463 -99.200 -91.000 HIS 70 0.900 9.900 10.618 -3.196 -99.200 -91.000 PHE 82 1.000 0.743 10.255 -4.168 -99.200 -91.000 TYR 85 0.840 -0.664 3.513 8.685 -99.200 -91.000 TYR 86 0.840 3.209 8.792 7.737 -99.200 -91.000 HIS 91 0.900 7.844 0.525 -1.043 -99.200 -91.000 PHE 93 1.000 2.651 5.200 0.245 -99.200 -91.000 TYR 100 0.840 -2.600 -4.031 13.721 -99.200 -91.000 HIS 101 0.900 4.948 -1.459 10.345 -99.200 -91.000 PHE 116 1.000 -1.736 -4.563 17.465 -99.200 -91.000 PHE 117 1.000 -4.528 -12.161 19.194 -99.200 -91.000 HIS 118 0.900 2.771 -11.462 15.289 -99.200 -91.000 HIS 134 0.900 -4.681 -17.398 15.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2cA8 MET 1 HA -0.00 -0.09 0.19 -0.75 4.52 3.87 2k2cA8 MET 1 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.12 2k2cA8 MET 1 HB3 -0.00 0.01 -0.11 -0.04 2.03 1.89 2k2cA8 MET 1 HG2 -0.00 -0.00 0.01 -0.04 2.63 2.60 2k2cA8 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.54 2k2cA8 MET 1 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 2k2cA8 ALA 2 H -0.00 0.11 0.06 -0.55 8.40 8.02 2k2cA8 ALA 2 HA -0.00 0.12 0.69 -0.75 4.34 4.39 2k2cA8 ALA 2 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2k2cA8 ALA 3 H -0.00 0.24 0.06 -0.55 8.40 8.15 2k2cA8 ALA 3 HA -0.00 0.15 0.74 -0.75 4.34 4.48 2k2cA8 ALA 3 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2k2cA8 THR 4 H -0.00 0.30 -0.11 -0.55 8.28 7.92 2k2cA8 THR 4 HA -0.00 0.08 0.58 -0.75 4.39 4.30 2k2cA8 THR 4 HB -0.00 0.01 0.15 -0.04 4.32 4.43 2k2cA8 THR 4 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.07 2k2cA8 ALA 5 H 0.00 0.30 0.15 -0.55 8.40 8.30 2k2cA8 ALA 5 HA 0.00 0.09 0.65 -0.75 4.34 4.33 2k2cA8 ALA 5 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2k2cA8 ARG 6 H 0.00 0.21 0.08 -0.55 8.46 8.20 2k2cA8 ARG 6 HA 0.00 0.03 0.57 -0.75 4.34 4.18 2k2cA8 ARG 6 HB2 0.00 0.01 0.21 -0.04 1.90 2.08 2k2cA8 ARG 6 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 2k2cA8 ARG 6 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2k2cA8 ARG 6 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 2k2cA8 ARG 6 HD2 0.00 -0.05 -0.26 -0.04 3.22 2.87 2k2cA8 ARG 6 HD3 0.00 0.02 0.06 -0.04 3.22 3.25 2k2cA8 GLU 7 H 0.00 0.36 0.23 -0.55 8.60 8.64 2k2cA8 GLU 7 HA 0.00 0.19 0.72 -0.75 4.29 4.44 2k2cA8 GLU 7 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 2k2cA8 GLU 7 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.85 2k2cA8 GLU 7 HG2 0.00 0.19 0.05 -0.04 2.34 2.54 2k2cA8 GLU 7 HG3 0.00 -0.02 -0.11 -0.04 2.34 2.17 2k2cA8 ASP 8 H 0.00 -0.03 0.02 -0.55 8.40 7.84 2k2cA8 ASP 8 HA 0.00 0.12 0.50 -0.75 4.63 4.50 2k2cA8 ASP 8 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2k2cA8 ASP 8 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 2k2cA8 GLY 9 H 0.00 0.24 0.19 -0.55 8.43 8.32 2k2cA8 GLY 9 HA2 0.00 0.08 0.48 -0.51 4.01 4.06 2k2cA8 GLY 9 HA3 0.00 0.10 0.22 -0.51 4.01 3.81 2k2cA8 ALA 10 H 0.00 0.17 0.07 -0.55 8.40 8.09 2k2cA8 ALA 10 HA 0.00 0.09 0.51 -0.75 4.34 4.19 2k2cA8 ALA 10 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2k2cA8 THR 11 H 0.00 0.41 0.19 -0.55 8.28 8.33 2k2cA8 THR 11 HA 0.00 0.08 0.66 -0.75 4.39 4.38 2k2cA8 THR 11 HB 0.00 0.03 0.07 -0.04 4.32 4.38 2k2cA8 THR 11 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 2k2cA8 GLY 12 H 0.00 0.24 -0.00 -0.55 8.43 8.13 2k2cA8 GLY 12 HA2 0.00 0.04 0.47 -0.51 4.01 4.01 2k2cA8 GLY 12 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 2k2cA8 GLU 13 H -0.00 0.20 0.11 -0.55 8.60 8.36 2k2cA8 GLU 13 HA -0.00 0.19 0.86 -0.75 4.29 4.59 2k2cA8 GLU 13 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2k2cA8 GLU 13 HB3 -0.01 0.04 -0.11 -0.04 1.99 1.87 2k2cA8 GLU 13 HG2 -0.00 0.08 -0.09 -0.04 2.34 2.29 2k2cA8 GLU 13 HG3 -0.00 -0.07 -0.19 -0.04 2.34 2.03 2k2cA8 GLU 14 H 0.00 0.23 0.07 -0.55 8.60 8.36 2k2cA8 GLU 14 HA -0.01 0.03 0.78 -0.75 4.29 4.34 2k2cA8 GLU 14 HB2 0.01 0.07 0.23 -0.04 2.09 2.36 2k2cA8 GLU 14 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 2k2cA8 GLU 14 HG2 0.04 -0.02 0.04 -0.04 2.34 2.35 2k2cA8 GLU 14 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 2k2cA8 ARG 15 H -0.04 0.17 0.10 -0.55 8.46 8.13 2k2cA8 ARG 15 HA -0.01 0.02 0.18 -0.75 4.34 3.78 2k2cA8 ARG 15 HB2 -0.04 0.10 0.12 -0.04 1.90 2.03 2k2cA8 ARG 15 HB3 -0.06 -0.16 0.23 -0.04 1.80 1.78 2k2cA8 ARG 15 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 2k2cA8 ARG 15 HG3 -0.02 0.01 -0.14 -0.04 1.67 1.47 2k2cA8 ARG 15 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 2k2cA8 ARG 15 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.15 2k2cA8 GLY 16 H -0.00 0.17 0.11 -0.55 8.43 8.16 2k2cA8 GLY 16 HA2 0.01 -0.08 0.23 -0.51 4.01 3.66 2k2cA8 GLY 16 HA3 0.01 0.09 0.28 -0.51 4.01 3.88 2k2cA8 GLN 17 H 0.01 0.08 0.03 -0.55 8.47 8.05 2k2cA8 GLN 17 HA 0.01 0.14 0.53 -0.75 4.36 4.28 2k2cA8 GLN 17 HB2 0.02 -0.08 0.11 -0.04 2.15 2.15 2k2cA8 GLN 17 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2k2cA8 GLN 17 HG2 0.01 0.05 0.03 -0.04 2.40 2.44 2k2cA8 GLN 17 HG3 0.01 -0.07 0.06 -0.04 2.39 2.35 2k2cA8 GLN 17 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 2k2cA8 GLN 17 HE22 0.01 0.02 0.00 -0.04 7.69 7.67 2k2cA8 ARG 18 H 0.02 0.06 -0.11 -0.55 8.46 7.88 2k2cA8 ARG 18 HA 0.02 0.19 0.67 -0.75 4.34 4.48 2k2cA8 ARG 18 HB2 0.05 -0.09 0.07 -0.04 1.90 1.90 2k2cA8 ARG 18 HB3 0.03 0.06 -0.10 -0.04 1.80 1.75 2k2cA8 ARG 18 HG2 0.05 0.01 0.12 -0.04 1.67 1.81 2k2cA8 ARG 18 HG3 0.05 -0.00 0.05 -0.04 1.67 1.73 2k2cA8 ARG 18 HD2 0.03 0.06 -0.08 -0.04 3.22 3.18 2k2cA8 ARG 18 HD3 0.02 -0.14 -0.01 -0.04 3.22 3.06 2k2cA8 GLY 19 H 0.03 0.33 -0.10 -0.55 8.43 8.15 2k2cA8 GLY 19 HA2 0.06 0.25 0.49 -0.51 4.01 4.31 2k2cA8 GLY 19 HA3 0.05 -0.01 0.55 -0.51 4.01 4.10 2k2cA8 CYS 20 H 0.07 0.37 0.21 -0.55 8.50 8.61 2k2cA8 CYS 20 HA 0.01 0.19 0.36 -0.75 4.58 4.39 2k2cA8 CYS 20 HB2 0.09 0.14 -0.13 -0.04 2.97 3.02 2k2cA8 CYS 20 HB3 0.15 -0.05 0.04 -0.04 2.97 3.08 2k2cA8 GLU 21 H -0.09 0.14 0.16 -0.55 8.60 8.27 2k2cA8 GLU 21 HA -0.05 0.08 0.27 -0.75 4.29 3.84 2k2cA8 GLU 21 HB2 -0.10 0.04 0.11 -0.04 2.09 2.10 2k2cA8 GLU 21 HB3 -0.09 0.02 0.18 -0.04 1.99 2.06 2k2cA8 GLU 21 HG2 -0.36 0.04 -0.16 -0.04 2.34 1.83 2k2cA8 GLU 21 HG3 -0.17 0.04 0.05 -0.04 2.34 2.22 2k2cA8 HIS 22 H -0.18 -0.03 -0.42 -0.55 8.41 7.23 2k2cA8 HIS 22 HA -0.16 0.11 0.58 -0.75 4.63 4.41 2k2cA8 HIS 22 HB2 0.12 -0.07 0.04 -0.04 3.26 3.32 2k2cA8 HIS 22 HB3 -0.15 0.01 -0.00 -0.04 3.20 3.01 2k2cA8 HIS 22 HD2 -0.06 0.06 -0.00 -0.04 6.97 6.92 2k2cA8 HIS 22 HE1 0.02 0.05 -0.01 -0.04 7.75 7.77 2k2cA8 TYR 23 H 0.20 0.19 -0.07 -0.55 8.29 8.06 2k2cA8 TYR 23 HA 0.04 0.07 0.78 -0.75 4.56 4.70 2k2cA8 TYR 23 HB2 0.05 0.01 0.06 -0.04 3.06 3.13 2k2cA8 TYR 23 HB3 0.03 0.07 -0.02 -0.04 2.98 3.03 2k2cA8 TYR 23 HD2 0.03 -0.06 -0.06 -0.04 7.15 7.01 2k2cA8 TYR 23 HE2 -0.06 -0.05 0.01 -0.04 6.85 6.71 2k2cA8 ASP 24 H 0.11 0.07 0.12 -0.55 8.40 8.16 2k2cA8 ASP 24 HA 0.08 0.06 0.65 -0.75 4.63 4.66 2k2cA8 ASP 24 HB2 0.05 0.05 0.11 -0.04 2.71 2.88 2k2cA8 ASP 24 HB3 0.08 -0.12 0.26 -0.04 2.70 2.87 2k2cA8 ARG 25 H 0.11 0.27 0.36 -0.55 8.46 8.64 2k2cA8 ARG 25 HA 0.16 0.07 0.31 -0.75 4.34 4.11 2k2cA8 ARG 25 HB2 0.20 -0.04 0.11 -0.04 1.90 2.13 2k2cA8 ARG 25 HB3 0.18 0.34 0.07 -0.04 1.80 2.35 2k2cA8 ARG 25 HG2 0.06 -0.05 0.11 -0.04 1.67 1.74 2k2cA8 ARG 25 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 2k2cA8 ARG 25 HD2 0.14 -0.07 -0.25 -0.04 3.22 3.01 2k2cA8 ARG 25 HD3 0.02 0.19 0.10 -0.04 3.22 3.49 2k2cA8 GLY 26 H 0.22 0.29 0.09 -0.55 8.43 8.49 2k2cA8 GLY 26 HA2 0.09 0.13 0.46 -0.51 4.01 4.17 2k2cA8 GLY 26 HA3 0.19 0.01 0.34 -0.51 4.01 4.05 2k2cA8 CYS 27 H -0.00 0.40 -0.73 -0.55 8.50 7.62 2k2cA8 CYS 27 HA -0.23 0.16 0.84 -0.75 4.58 4.59 2k2cA8 CYS 27 HB2 -0.55 0.02 -0.09 -0.04 2.97 2.31 2k2cA8 CYS 27 HB3 -1.61 -0.03 -0.27 -0.04 2.97 1.03 2k2cA8 LEU 28 H -0.14 0.60 0.22 -0.55 8.37 8.50 2k2cA8 LEU 28 HA -0.03 0.12 0.42 -0.75 4.35 4.10 2k2cA8 LEU 28 HB2 -0.06 -0.02 -0.08 -0.04 1.64 1.43 2k2cA8 LEU 28 HB3 -0.04 -0.09 -0.41 -0.04 1.64 1.05 2k2cA8 LEU 28 HG -0.05 -0.04 -0.27 -0.04 1.64 1.25 2k2cA8 LEU 28 HD13 -0.08 0.05 -0.16 -0.04 0.93 0.71 2k2cA8 LEU 28 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.73 2k2cA8 LEU 29 H -0.02 0.50 -0.06 -0.55 8.37 8.24 2k2cA8 LEU 29 HA -0.04 0.09 0.54 -0.75 4.35 4.19 2k2cA8 LEU 29 HB2 -0.05 0.09 0.10 -0.04 1.64 1.74 2k2cA8 LEU 29 HB3 -0.08 -0.00 -0.07 -0.04 1.64 1.44 2k2cA8 LEU 29 HG -0.11 0.09 0.02 -0.04 1.64 1.60 2k2cA8 LEU 29 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.69 2k2cA8 LEU 29 HD23 -0.20 0.00 0.03 -0.04 0.89 0.67 2k2cA8 LYS 30 H -0.01 0.34 0.26 -0.55 8.42 8.45 2k2cA8 LYS 30 HA 0.01 0.08 0.40 -0.75 4.32 4.06 2k2cA8 LYS 30 HB2 -0.01 -0.03 -0.28 -0.04 1.87 1.51 2k2cA8 LYS 30 HB3 0.01 -0.03 -0.22 -0.04 1.79 1.50 2k2cA8 LYS 30 HG2 0.01 -0.06 -0.38 -0.04 1.46 0.99 2k2cA8 LYS 30 HG3 0.01 0.06 -0.28 -0.04 1.46 1.21 2k2cA8 LYS 30 HD2 0.01 0.04 -0.17 -0.04 1.69 1.53 2k2cA8 LYS 30 HD3 0.02 -0.08 -0.12 -0.04 1.68 1.46 2k2cA8 LYS 30 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.81 2k2cA8 LYS 30 HE3 0.01 0.07 -0.12 -0.04 2.99 2.91 2k2cA8 ALA 31 H 0.06 0.65 0.16 -0.55 8.40 8.73 2k2cA8 ALA 31 HA -0.03 0.16 0.56 -0.75 4.34 4.28 2k2cA8 ALA 31 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2k2cA8 PRO 32 HA 0.03 0.06 0.29 -0.51 4.44 4.31 2k2cA8 PRO 32 HB2 0.01 0.07 0.07 -0.04 2.28 2.38 2k2cA8 PRO 32 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2k2cA8 PRO 32 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 2k2cA8 PRO 32 HG3 -0.01 0.21 0.13 -0.04 2.03 2.32 2k2cA8 PRO 32 HD2 -0.03 0.03 0.08 -0.04 3.68 3.72 2k2cA8 PRO 32 HD3 -0.02 0.34 0.29 -0.04 3.65 4.23 2k2cA8 CYS 33 H 0.04 0.07 -0.53 -0.55 8.50 7.53 2k2cA8 CYS 33 HA -0.01 0.12 0.47 -0.75 4.58 4.41 2k2cA8 CYS 33 HB2 -0.04 0.06 0.01 -0.04 2.97 2.95 2k2cA8 CYS 33 HB3 0.01 -0.00 0.06 -0.04 2.97 3.00 2k2cA8 CYS 34 H 0.13 0.17 -0.16 -0.55 8.50 8.09 2k2cA8 CYS 34 HA 0.08 0.16 0.34 -0.75 4.58 4.40 2k2cA8 CYS 34 HB2 0.14 0.01 0.12 -0.04 2.97 3.20 2k2cA8 CYS 34 HB3 0.27 0.10 -0.01 -0.04 2.97 3.30 2k2cA8 ASP 35 H 0.07 -0.01 0.12 -0.55 8.40 8.04 2k2cA8 ASP 35 HA 0.04 -0.04 0.12 -0.75 4.63 4.00 2k2cA8 ASP 35 HB2 0.03 0.17 -0.01 -0.04 2.71 2.86 2k2cA8 ASP 35 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 2k2cA8 LYS 36 H 0.13 0.12 -0.22 -0.55 8.42 7.89 2k2cA8 LYS 36 HA 0.01 0.18 0.60 -0.75 4.32 4.36 2k2cA8 LYS 36 HB2 0.31 -0.06 -0.06 -0.04 1.87 2.02 2k2cA8 LYS 36 HB3 0.11 0.00 -0.05 -0.04 1.79 1.81 2k2cA8 LYS 36 HG2 0.05 0.05 -0.14 -0.04 1.46 1.37 2k2cA8 LYS 36 HG3 0.11 0.13 -0.18 -0.04 1.46 1.48 2k2cA8 LYS 36 HD2 0.07 0.03 -0.03 -0.04 1.69 1.71 2k2cA8 LYS 36 HD3 0.14 -0.03 -0.06 -0.04 1.68 1.68 2k2cA8 LYS 36 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2k2cA8 LYS 36 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 2k2cA8 LEU 37 H -0.19 0.20 0.09 -0.55 8.37 7.92 2k2cA8 LEU 37 HA -0.01 0.21 0.40 -0.75 4.35 4.20 2k2cA8 LEU 37 HB2 -0.14 0.02 0.09 -0.04 1.64 1.57 2k2cA8 LEU 37 HB3 -0.08 -0.05 -0.15 -0.04 1.64 1.31 2k2cA8 LEU 37 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 2k2cA8 LEU 37 HD13 -0.02 -0.00 -0.31 -0.04 0.93 0.55 2k2cA8 LEU 37 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.75 2k2cA8 TYR 38 H 0.10 0.50 0.06 -0.55 8.29 8.40 2k2cA8 TYR 38 HA 0.01 0.12 0.75 -0.75 4.56 4.69 2k2cA8 TYR 38 HB2 0.04 0.05 0.01 -0.04 3.06 3.12 2k2cA8 TYR 38 HB3 0.03 -0.09 -0.04 -0.04 2.98 2.84 2k2cA8 TYR 38 HD2 0.07 -0.01 -0.28 -0.04 7.15 6.88 2k2cA8 TYR 38 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 2k2cA8 THR 39 H 0.09 0.22 0.13 -0.55 8.28 8.17 2k2cA8 THR 39 HA 0.01 0.22 0.55 -0.75 4.39 4.43 2k2cA8 THR 39 HB 0.12 -0.11 0.06 -0.04 4.32 4.35 2k2cA8 THR 39 HG23 0.09 0.01 0.07 -0.04 1.22 1.36 2k2cA8 CYS 40 H 0.12 0.06 -0.19 -0.55 8.50 7.94 2k2cA8 CYS 40 HA -0.24 0.27 0.91 -0.75 4.58 4.76 2k2cA8 CYS 40 HB2 0.10 -0.23 0.09 -0.04 2.97 2.88 2k2cA8 CYS 40 HB3 0.21 0.04 0.09 -0.04 2.97 3.26 2k2cA8 ARG 41 H -0.27 0.29 0.17 -0.55 8.46 8.10 2k2cA8 ARG 41 HA -0.15 0.14 0.53 -0.75 4.34 4.11 2k2cA8 ARG 41 HB2 -0.16 0.10 0.09 -0.04 1.90 1.88 2k2cA8 ARG 41 HB3 -0.21 0.13 0.12 -0.04 1.80 1.80 2k2cA8 ARG 41 HG2 -0.25 -0.09 0.18 -0.04 1.67 1.46 2k2cA8 ARG 41 HG3 -0.10 -0.01 0.01 -0.04 1.67 1.53 2k2cA8 ARG 41 HD2 -0.12 -0.00 0.04 -0.04 3.22 3.10 2k2cA8 ARG 41 HD3 -0.14 0.03 0.04 -0.04 3.22 3.10 2k2cA8 LEU 42 H -0.05 0.08 -0.12 -0.55 8.37 7.74 2k2cA8 LEU 42 HA -0.06 0.16 0.55 -0.75 4.35 4.25 2k2cA8 LEU 42 HB2 -0.09 0.09 0.03 -0.04 1.64 1.63 2k2cA8 LEU 42 HB3 -0.04 0.07 0.06 -0.04 1.64 1.68 2k2cA8 LEU 42 HG 0.05 -0.18 0.05 -0.04 1.64 1.52 2k2cA8 LEU 42 HD13 -0.47 0.02 -0.15 -0.04 0.93 0.30 2k2cA8 LEU 42 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89 2k2cA8 CYS 43 H -0.02 0.00 -0.29 -0.55 8.50 7.65 2k2cA8 CYS 43 HA -0.02 0.14 0.52 -0.75 4.58 4.47 2k2cA8 CYS 43 HB2 0.13 -0.10 0.13 -0.04 2.97 3.08 2k2cA8 CYS 43 HB3 0.20 0.08 -0.02 -0.04 2.97 3.18 2k2cA8 HIS 44 H -0.14 0.28 -0.30 -0.55 8.41 7.71 2k2cA8 HIS 44 HA -1.70 0.09 0.47 -0.75 4.63 2.74 2k2cA8 HIS 44 HB2 -0.44 0.01 0.05 -0.04 3.26 2.85 2k2cA8 HIS 44 HB3 -0.28 0.15 0.18 -0.04 3.20 3.21 2k2cA8 HIS 44 HD2 0.01 0.01 -0.09 -0.04 6.97 6.86 2k2cA8 HIS 44 HE1 -0.30 0.10 -0.67 -0.04 7.75 6.83 2k2cA8 ASP 45 H -0.05 0.25 -0.15 -0.55 8.40 7.91 2k2cA8 ASP 45 HA -0.06 0.23 0.23 -0.75 4.63 4.28 2k2cA8 ASP 45 HB2 0.00 -0.08 0.19 -0.04 2.71 2.78 2k2cA8 ASP 45 HB3 -0.05 0.02 0.18 -0.04 2.70 2.80 2k2cA8 ASN 46 H -0.13 0.27 -0.39 -0.55 8.53 7.74 2k2cA8 ASN 46 HA -0.07 0.08 0.38 -0.75 4.76 4.40 2k2cA8 ASN 46 HB2 -0.06 0.03 0.10 -0.04 2.88 2.91 2k2cA8 ASN 46 HB3 -0.05 -0.01 0.04 -0.04 2.79 2.73 2k2cA8 ASN 46 HD21 -0.01 0.04 -0.17 -0.04 7.03 6.85 2k2cA8 ASN 46 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 2k2cA8 ASN 47 H -0.22 0.21 -0.42 -0.55 8.53 7.55 2k2cA8 ASN 47 HA -0.06 0.06 0.64 -0.75 4.76 4.64 2k2cA8 ASN 47 HB2 -0.27 0.10 0.15 -0.04 2.88 2.82 2k2cA8 ASN 47 HB3 -0.00 -0.08 0.03 -0.04 2.79 2.70 2k2cA8 ASN 47 HD21 0.16 -0.08 0.00 -0.04 7.03 7.06 2k2cA8 ASN 47 HD22 0.23 -0.03 0.01 -0.04 7.74 7.91 2k2cA8 GLU 48 H -0.29 0.26 -0.18 -0.55 8.60 7.85 2k2cA8 GLU 48 HA -0.17 0.11 0.71 -0.75 4.29 4.18 2k2cA8 GLU 48 HB2 -0.71 0.20 -0.02 -0.04 2.09 1.52 2k2cA8 GLU 48 HB3 -0.51 -0.22 0.11 -0.04 1.99 1.33 2k2cA8 GLU 48 HG2 -0.25 0.02 -0.16 -0.04 2.34 1.91 2k2cA8 GLU 48 HG3 -0.63 0.15 -0.04 -0.04 2.34 1.77 2k2cA8 ASP 49 H -0.13 0.06 0.14 -0.55 8.40 7.93 2k2cA8 ASP 49 HA -0.04 0.17 0.60 -0.75 4.63 4.61 2k2cA8 ASP 49 HB2 -0.00 0.02 0.08 -0.04 2.71 2.76 2k2cA8 ASP 49 HB3 0.05 -0.04 0.10 -0.04 2.70 2.77 2k2cA8 HIS 50 H -0.27 -0.00 -0.04 -0.55 8.41 7.56 2k2cA8 HIS 50 HA 0.01 0.19 0.81 -0.75 4.63 4.89 2k2cA8 HIS 50 HB2 0.04 0.01 0.07 -0.04 3.26 3.33 2k2cA8 HIS 50 HB3 0.01 0.00 -0.04 -0.04 3.20 3.13 2k2cA8 HIS 50 HD2 0.15 0.19 -0.29 -0.04 6.97 6.97 2k2cA8 HIS 50 HE1 0.03 0.03 -0.08 -0.04 7.75 7.68 2k2cA8 GLN 51 H 0.14 0.11 0.11 -0.55 8.47 8.28 2k2cA8 GLN 51 HA 0.07 0.10 0.57 -0.75 4.36 4.35 2k2cA8 GLN 51 HB2 -0.00 0.05 -0.00 -0.04 2.15 2.15 2k2cA8 GLN 51 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 2k2cA8 GLN 51 HG2 0.06 -0.02 0.08 -0.04 2.40 2.48 2k2cA8 GLN 51 HG3 0.03 -0.04 -0.16 -0.04 2.39 2.18 2k2cA8 GLN 51 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.86 2k2cA8 GLN 51 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2k2cA8 LEU 52 H -0.09 0.18 0.14 -0.55 8.37 8.05 2k2cA8 LEU 52 HA -0.35 0.07 0.73 -0.75 4.35 4.05 2k2cA8 LEU 52 HB2 -1.24 0.01 0.12 -0.04 1.64 0.49 2k2cA8 LEU 52 HB3 -0.32 -0.03 0.22 -0.04 1.64 1.46 2k2cA8 LEU 52 HG -0.34 -0.02 -0.03 -0.04 1.64 1.20 2k2cA8 LEU 52 HD13 -0.23 -0.00 -0.04 -0.04 0.93 0.61 2k2cA8 LEU 52 HD23 -0.22 -0.02 -0.39 -0.04 0.89 0.21 2k2cA8 ASP 53 H -0.10 0.19 0.13 -0.55 8.40 8.07 2k2cA8 ASP 53 HA -0.08 0.18 0.87 -0.75 4.63 4.85 2k2cA8 ASP 53 HB2 0.01 0.11 0.06 -0.04 2.71 2.85 2k2cA8 ASP 53 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 2k2cA8 ARG 54 H -0.26 0.22 0.14 -0.55 8.46 8.01 2k2cA8 ARG 54 HA -0.30 0.07 0.28 -0.75 4.34 3.64 2k2cA8 ARG 54 HB2 -0.34 0.34 0.16 -0.04 1.90 2.01 2k2cA8 ARG 54 HB3 -0.30 -0.08 0.11 -0.04 1.80 1.49 2k2cA8 ARG 54 HG2 -1.23 -0.11 -0.02 -0.04 1.67 0.27 2k2cA8 ARG 54 HG3 -0.69 0.14 0.02 -0.04 1.67 1.10 2k2cA8 ARG 54 HD2 -0.23 0.01 0.03 -0.04 3.22 2.99 2k2cA8 ARG 54 HD3 -0.23 0.00 0.05 -0.04 3.22 3.01 2k2cA8 PHE 55 H -0.17 -0.13 -0.44 -0.55 8.34 7.06 2k2cA8 PHE 55 HA -0.07 0.35 0.82 -0.75 4.62 4.97 2k2cA8 PHE 55 HB2 -0.03 -0.08 -0.01 -0.04 3.15 2.99 2k2cA8 PHE 55 HB3 0.01 0.03 0.05 -0.04 3.06 3.11 2k2cA8 PHE 55 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 2k2cA8 PHE 55 HE2 0.03 -0.00 -0.05 -0.04 7.38 7.31 2k2cA8 PHE 55 HZ 0.02 0.05 -0.04 -0.04 7.32 7.31 2k2cA8 LYS 56 H -0.02 -0.02 -0.12 -0.55 8.42 7.70 2k2cA8 LYS 56 HA -0.00 0.10 0.48 -0.75 4.32 4.14 2k2cA8 LYS 56 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 2k2cA8 LYS 56 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 2k2cA8 LYS 56 HG2 0.03 -0.09 0.04 -0.04 1.46 1.41 2k2cA8 LYS 56 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 2k2cA8 LYS 56 HD2 0.03 0.05 -0.05 -0.04 1.69 1.68 2k2cA8 LYS 56 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2k2cA8 LYS 56 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2k2cA8 LYS 56 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2k2cA8 VAL 57 H -0.22 0.16 -0.21 -0.55 8.24 7.42 2k2cA8 VAL 57 HA -0.09 -0.00 0.58 -0.75 4.13 3.86 2k2cA8 VAL 57 HB -0.12 0.12 -0.02 -0.04 2.12 2.07 2k2cA8 VAL 57 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.66 2k2cA8 VAL 57 HG23 -0.42 -0.02 0.00 -0.04 0.95 0.47 2k2cA8 LYS 58 H -0.03 0.11 0.32 -0.55 8.42 8.27 2k2cA8 LYS 58 HA 0.07 0.16 0.65 -0.75 4.32 4.44 2k2cA8 LYS 58 HB2 0.03 0.08 0.14 -0.04 1.87 2.07 2k2cA8 LYS 58 HB3 0.03 -0.07 0.21 -0.04 1.79 1.91 2k2cA8 LYS 58 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 2k2cA8 LYS 58 HG3 0.07 -0.06 -0.20 -0.04 1.46 1.24 2k2cA8 LYS 58 HD2 0.10 0.03 0.10 -0.04 1.69 1.87 2k2cA8 LYS 58 HD3 0.06 0.04 0.04 -0.04 1.68 1.78 2k2cA8 LYS 58 HE2 0.04 0.00 0.01 -0.04 2.99 3.01 2k2cA8 LYS 58 HE3 0.04 0.00 -0.00 -0.04 2.99 2.98 2k2cA8 GLU 59 H 0.03 0.10 0.14 -0.55 8.60 8.32 2k2cA8 GLU 59 HA 0.12 -0.06 0.80 -0.75 4.29 4.39 2k2cA8 GLU 59 HB2 0.04 -0.03 0.02 -0.04 2.09 2.07 2k2cA8 GLU 59 HB3 0.04 0.26 0.14 -0.04 1.99 2.39 2k2cA8 GLU 59 HG2 0.10 -0.05 -0.25 -0.04 2.34 2.10 2k2cA8 GLU 59 HG3 0.07 -0.07 -0.23 -0.04 2.34 2.07 2k2cA8 VAL 60 H 0.03 0.70 0.26 -0.55 8.24 8.67 2k2cA8 VAL 60 HA -0.03 -0.05 0.64 -0.75 4.13 3.93 2k2cA8 VAL 60 HB -0.18 0.00 -0.01 -0.04 2.12 1.89 2k2cA8 VAL 60 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.80 2k2cA8 VAL 60 HG23 -0.17 -0.01 -0.33 -0.04 0.95 0.40 2k2cA8 GLN 61 H -0.10 0.48 0.23 -0.55 8.47 8.54 2k2cA8 GLN 61 HA -0.05 0.20 0.67 -0.75 4.36 4.42 2k2cA8 GLN 61 HB2 -0.03 0.12 -0.27 -0.04 2.15 1.93 2k2cA8 GLN 61 HB3 -0.03 0.01 -0.13 -0.04 2.02 1.82 2k2cA8 GLN 61 HG2 -0.04 0.04 -0.16 -0.04 2.40 2.20 2k2cA8 GLN 61 HG3 -0.06 -0.12 -0.05 -0.04 2.39 2.12 2k2cA8 GLN 61 HE21 -0.03 0.09 -0.18 -0.04 6.97 6.81 2k2cA8 GLN 61 HE22 -0.02 -0.01 -0.17 -0.04 7.69 7.45 2k2cA8 CYS 62 H -0.01 0.66 0.09 -0.55 8.50 8.69 2k2cA8 CYS 62 HA -0.09 0.25 0.76 -0.75 4.58 4.75 2k2cA8 CYS 62 HB2 0.35 -0.02 0.02 -0.04 2.97 3.29 2k2cA8 CYS 62 HB3 0.10 -0.04 0.08 -0.04 2.97 3.07 2k2cA8 ILE 63 H -0.01 0.47 -0.01 -0.55 8.25 8.15 2k2cA8 ILE 63 HA -0.01 0.09 0.31 -0.75 4.18 3.82 2k2cA8 ILE 63 HB 0.02 -0.04 -0.01 -0.04 1.89 1.82 2k2cA8 ILE 63 HG12 -0.03 0.01 -0.21 -0.04 1.49 1.22 2k2cA8 ILE 63 HG13 -0.03 -0.00 -0.46 -0.04 1.21 0.68 2k2cA8 ILE 63 HG23 -0.00 0.03 0.07 -0.04 0.93 0.99 2k2cA8 ILE 63 HD13 0.01 0.05 -0.16 -0.04 0.88 0.73 2k2cA8 ASN 64 H 0.07 0.19 -0.27 -0.55 8.53 7.99 2k2cA8 ASN 64 HA 0.03 0.16 0.53 -0.75 4.76 4.72 2k2cA8 ASN 64 HB2 0.06 -0.02 0.09 -0.04 2.88 2.97 2k2cA8 ASN 64 HB3 0.08 -0.02 0.17 -0.04 2.79 2.98 2k2cA8 ASN 64 HD21 0.03 -0.05 0.10 -0.04 7.03 7.07 2k2cA8 ASN 64 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 2k2cA8 CYS 65 H 0.02 0.47 -0.26 -0.55 8.50 8.18 2k2cA8 CYS 65 HA 0.01 0.05 0.18 -0.75 4.58 4.06 2k2cA8 CYS 65 HB2 0.01 0.00 0.11 -0.04 2.97 3.06 2k2cA8 CYS 65 HB3 0.02 0.12 0.06 -0.04 2.97 3.12 2k2cA8 GLU 66 H 0.02 0.29 -0.13 -0.55 8.60 8.24 2k2cA8 GLU 66 HA -0.00 0.07 0.23 -0.75 4.29 3.84 2k2cA8 GLU 66 HB2 0.00 0.15 -0.18 -0.04 2.09 2.03 2k2cA8 GLU 66 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 2k2cA8 GLU 66 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 2k2cA8 GLU 66 HG3 0.00 -0.08 -0.13 -0.04 2.34 2.09 2k2cA8 LYS 67 H 0.02 0.03 -0.37 -0.55 8.42 7.55 2k2cA8 LYS 67 HA 0.01 0.13 0.54 -0.75 4.32 4.25 2k2cA8 LYS 67 HB2 0.02 0.09 -0.04 -0.04 1.87 1.90 2k2cA8 LYS 67 HB3 0.03 -0.13 -0.04 -0.04 1.79 1.62 2k2cA8 LYS 67 HG2 0.02 0.17 -0.26 -0.04 1.46 1.35 2k2cA8 LYS 67 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2k2cA8 LYS 67 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2k2cA8 LYS 67 HD3 0.02 -0.15 -0.09 -0.04 1.68 1.42 2k2cA8 LYS 67 HE2 0.02 0.06 -0.01 -0.04 2.99 3.01 2k2cA8 LYS 67 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2k2cA8 ILE 68 H 0.01 0.17 0.19 -0.55 8.25 8.07 2k2cA8 ILE 68 HA 0.00 0.15 0.84 -0.75 4.18 4.42 2k2cA8 ILE 68 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 2k2cA8 ILE 68 HG12 0.00 0.01 0.04 -0.04 1.49 1.50 2k2cA8 ILE 68 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 2k2cA8 ILE 68 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 2k2cA8 ILE 68 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 2k2cA8 GLN 69 H 0.01 0.53 0.29 -0.55 8.47 8.75 2k2cA8 GLN 69 HA 0.04 0.11 0.47 -0.75 4.36 4.23 2k2cA8 GLN 69 HB2 -0.06 -0.06 0.12 -0.04 2.15 2.11 2k2cA8 GLN 69 HB3 0.02 0.02 -0.12 -0.04 2.02 1.90 2k2cA8 GLN 69 HG2 -0.00 0.27 -0.28 -0.04 2.40 2.34 2k2cA8 GLN 69 HG3 0.04 -0.13 -0.10 -0.04 2.39 2.17 2k2cA8 GLN 69 HE21 0.15 -0.03 -0.05 -0.04 6.97 7.00 2k2cA8 GLN 69 HE22 0.14 -0.13 -0.10 -0.04 7.69 7.56 2k2cA8 HIS 70 H 0.09 0.08 0.09 -0.55 8.41 8.13 2k2cA8 HIS 70 HA 0.06 0.07 0.47 -0.75 4.63 4.48 2k2cA8 HIS 70 HB2 0.06 0.14 0.08 -0.04 3.26 3.50 2k2cA8 HIS 70 HB3 0.04 -0.02 0.08 -0.04 3.20 3.27 2k2cA8 HIS 70 HD2 0.03 0.29 -0.41 -0.04 6.97 6.83 2k2cA8 HIS 70 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2k2cA8 ALA 71 H 0.23 0.43 0.26 -0.55 8.40 8.78 2k2cA8 ALA 71 HA 0.19 -0.02 0.37 -0.75 4.34 4.12 2k2cA8 ALA 71 HB3 0.39 0.04 -0.02 -0.04 1.41 1.79 2k2cA8 GLN 72 H 0.01 0.19 0.13 -0.55 8.47 8.25 2k2cA8 GLN 72 HA -0.16 0.13 0.54 -0.75 4.36 4.13 2k2cA8 GLN 72 HB2 -0.15 -0.18 0.09 -0.04 2.15 1.87 2k2cA8 GLN 72 HB3 -0.17 0.08 -0.22 -0.04 2.02 1.66 2k2cA8 GLN 72 HG2 -0.18 0.31 -0.14 -0.04 2.40 2.35 2k2cA8 GLN 72 HG3 -0.11 -0.09 -0.42 -0.04 2.39 1.72 2k2cA8 GLN 72 HE21 -0.13 -0.10 0.02 -0.04 6.97 6.73 2k2cA8 GLN 72 HE22 -0.10 -0.06 0.06 -0.04 7.69 7.55 2k2cA8 GLN 73 H -0.28 0.10 0.08 -0.55 8.47 7.82 2k2cA8 GLN 73 HA -0.38 0.22 0.75 -0.75 4.36 4.19 2k2cA8 GLN 73 HB2 -0.27 -0.03 -0.04 -0.04 2.15 1.76 2k2cA8 GLN 73 HB3 -0.31 -0.01 0.01 -0.04 2.02 1.68 2k2cA8 GLN 73 HG2 -0.17 -0.08 -0.11 -0.04 2.40 2.00 2k2cA8 GLN 73 HG3 -0.05 0.13 -0.09 -0.04 2.39 2.33 2k2cA8 GLN 73 HE21 0.09 0.33 -0.26 -0.04 6.97 7.09 2k2cA8 GLN 73 HE22 0.08 -0.00 -0.05 -0.04 7.69 7.68 2k2cA8 THR 74 H -0.32 0.05 0.01 -0.55 8.28 7.47 2k2cA8 THR 74 HA -0.57 0.41 0.80 -0.75 4.39 4.27 2k2cA8 THR 74 HB -0.22 -0.03 -0.04 -0.04 4.32 3.99 2k2cA8 THR 74 HG23 -0.20 0.03 -0.33 -0.04 1.22 0.69 2k2cA8 CYS 75 H -0.82 0.62 0.04 -0.55 8.50 7.79 2k2cA8 CYS 75 HA -0.15 0.08 0.47 -0.75 4.58 4.24 2k2cA8 CYS 75 HB2 -0.03 0.16 0.08 -0.04 2.97 3.13 2k2cA8 CYS 75 HB3 -0.19 -0.27 0.19 -0.04 2.97 2.65 2k2cA8 GLU 76 H -0.11 0.28 0.25 -0.55 8.60 8.48 2k2cA8 GLU 76 HA -0.07 0.10 0.40 -0.75 4.29 3.96 2k2cA8 GLU 76 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.09 2k2cA8 GLU 76 HB3 -0.03 0.05 0.12 -0.04 1.99 2.09 2k2cA8 GLU 76 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2k2cA8 GLU 76 HG3 -0.06 0.02 0.14 -0.04 2.34 2.40 2k2cA8 GLU 77 H -0.03 -0.05 -0.48 -0.55 8.60 7.49 2k2cA8 GLU 77 HA -0.01 0.15 0.46 -0.75 4.29 4.14 2k2cA8 GLU 77 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 2k2cA8 GLU 77 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 2k2cA8 GLU 77 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 2k2cA8 GLU 77 HG3 0.00 0.04 -0.17 -0.04 2.34 2.17 2k2cA8 CYS 78 H -0.04 0.03 -0.08 -0.55 8.50 7.86 2k2cA8 CYS 78 HA -0.03 0.22 0.73 -0.75 4.58 4.75 2k2cA8 CYS 78 HB2 -0.01 0.02 0.12 -0.04 2.97 3.06 2k2cA8 CYS 78 HB3 -0.00 0.01 -0.22 -0.04 2.97 2.72 2k2cA8 SER 79 H -0.08 0.42 0.02 -0.55 8.46 8.27 2k2cA8 SER 79 HA -0.13 0.04 0.16 -0.75 4.49 3.81 2k2cA8 SER 79 HB2 -0.06 0.12 -0.18 -0.04 3.95 3.80 2k2cA8 SER 79 HB3 -0.08 -0.03 0.10 -0.04 3.93 3.87 2k2cA8 THR 80 H -0.15 -0.02 -0.28 -0.55 8.28 7.28 2k2cA8 THR 80 HA -0.07 0.11 0.46 -0.75 4.39 4.13 2k2cA8 THR 80 HB -0.06 -0.13 0.09 -0.04 4.32 4.17 2k2cA8 THR 80 HG23 0.16 0.01 -0.08 -0.04 1.22 1.27 2k2cA8 LEU 81 H -0.08 0.19 0.25 -0.55 8.37 8.18 2k2cA8 LEU 81 HA -0.23 0.24 0.75 -0.75 4.35 4.36 2k2cA8 LEU 81 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 2k2cA8 LEU 81 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 2k2cA8 LEU 81 HG 0.02 -0.16 -0.23 -0.04 1.64 1.22 2k2cA8 LEU 81 HD13 -0.08 0.05 -0.02 -0.04 0.93 0.84 2k2cA8 LEU 81 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2k2cA8 PHE 82 H -0.16 0.83 0.30 -0.55 8.34 8.76 2k2cA8 PHE 82 HA 0.05 -0.18 0.52 -0.75 4.62 4.25 2k2cA8 PHE 82 HB2 -0.14 0.11 0.11 -0.04 3.15 3.19 2k2cA8 PHE 82 HB3 0.15 -0.03 0.10 -0.04 3.06 3.25 2k2cA8 PHE 82 HD2 -0.12 0.12 -0.40 -0.04 7.28 6.84 2k2cA8 PHE 82 HE2 -0.08 0.00 -0.20 -0.04 7.38 7.06 2k2cA8 PHE 82 HZ -0.06 -0.08 -0.13 -0.04 7.32 7.00 2k2cA8 GLY 83 H 0.12 0.00 -0.66 -0.55 8.43 7.35 2k2cA8 GLY 83 HA2 0.16 0.01 0.15 -0.51 4.01 3.82 2k2cA8 GLY 83 HA3 0.25 0.18 0.22 -0.51 4.01 4.15 2k2cA8 GLU 84 H 0.14 0.09 -0.07 -0.55 8.60 8.20 2k2cA8 GLU 84 HA 0.09 0.06 0.42 -0.75 4.29 4.11 2k2cA8 GLU 84 HB2 0.13 -0.26 0.39 -0.04 2.09 2.30 2k2cA8 GLU 84 HB3 0.10 0.06 0.13 -0.04 1.99 2.24 2k2cA8 GLU 84 HG2 0.06 0.07 0.08 -0.04 2.34 2.52 2k2cA8 GLU 84 HG3 0.08 0.01 0.10 -0.04 2.34 2.49 2k2cA8 TYR 85 H 0.25 0.43 0.12 -0.55 8.29 8.54 2k2cA8 TYR 85 HA 0.12 0.11 0.66 -0.75 4.56 4.70 2k2cA8 TYR 85 HB2 0.04 -0.13 -0.02 -0.04 3.06 2.91 2k2cA8 TYR 85 HB3 0.07 -0.03 -0.10 -0.04 2.98 2.87 2k2cA8 TYR 85 HD2 0.01 -0.03 -0.24 -0.04 7.15 6.85 2k2cA8 TYR 85 HE2 -0.05 0.02 -0.18 -0.04 6.85 6.60 2k2cA8 TYR 86 H -0.64 0.19 0.13 -0.55 8.29 7.42 2k2cA8 TYR 86 HA 0.30 0.20 0.73 -0.75 4.56 5.02 2k2cA8 TYR 86 HB2 -0.06 -0.05 -0.07 -0.04 3.06 2.84 2k2cA8 TYR 86 HB3 -0.07 0.10 -0.19 -0.04 2.98 2.78 2k2cA8 TYR 86 HD2 -0.11 0.01 -0.10 -0.04 7.15 6.91 2k2cA8 TYR 86 HE2 -0.10 0.01 -0.02 -0.04 6.85 6.71 2k2cA8 CYS 87 H 0.57 0.27 -0.06 -0.55 8.50 8.73 2k2cA8 CYS 87 HA -0.07 0.00 0.36 -0.75 4.58 4.12 2k2cA8 CYS 87 HB2 0.13 0.12 -0.30 -0.04 2.97 2.89 2k2cA8 CYS 87 HB3 0.08 0.00 -0.00 -0.04 2.97 3.01 2k2cA8 ASP 88 H 0.05 0.15 0.07 -0.55 8.40 8.13 2k2cA8 ASP 88 HA 0.12 0.15 0.22 -0.75 4.63 4.37 2k2cA8 ASP 88 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 2k2cA8 ASP 88 HB3 0.01 -0.07 0.15 -0.04 2.70 2.74 2k2cA8 ILE 89 H -0.03 0.01 0.01 -0.55 8.25 7.69 2k2cA8 ILE 89 HA 0.08 0.12 0.29 -0.75 4.18 3.92 2k2cA8 ILE 89 HB 0.04 -0.06 0.05 -0.04 1.89 1.88 2k2cA8 ILE 89 HG12 0.05 0.06 0.04 -0.04 1.49 1.60 2k2cA8 ILE 89 HG13 -0.00 -0.14 0.09 -0.04 1.21 1.12 2k2cA8 ILE 89 HG23 0.22 0.03 -0.06 -0.04 0.93 1.08 2k2cA8 ILE 89 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 2k2cA8 CYS 90 H -0.01 -0.07 -0.36 -0.55 8.50 7.51 2k2cA8 CYS 90 HA -0.04 0.13 0.36 -0.75 4.58 4.27 2k2cA8 CYS 90 HB2 -0.01 0.00 -0.05 -0.04 2.97 2.88 2k2cA8 CYS 90 HB3 -0.03 -0.03 0.03 -0.04 2.97 2.90 2k2cA8 HIS 91 H -0.21 0.13 -0.47 -0.55 8.41 7.32 2k2cA8 HIS 91 HA -0.30 0.01 0.26 -0.75 4.63 3.85 2k2cA8 HIS 91 HB2 -0.24 0.17 -0.03 -0.04 3.26 3.12 2k2cA8 HIS 91 HB3 -0.20 -0.18 0.20 -0.04 3.20 2.98 2k2cA8 HIS 91 HD2 0.06 -0.20 -0.05 -0.04 6.97 6.74 2k2cA8 HIS 91 HE1 0.09 -0.17 0.07 -0.04 7.75 7.70 2k2cA8 LEU 92 H -0.46 0.30 -0.15 -0.55 8.37 7.51 2k2cA8 LEU 92 HA -0.50 0.10 0.56 -0.75 4.35 3.75 2k2cA8 LEU 92 HB2 -0.16 -0.06 -0.02 -0.04 1.64 1.36 2k2cA8 LEU 92 HB3 -0.24 0.13 -0.14 -0.04 1.64 1.35 2k2cA8 LEU 92 HG -0.09 -0.09 -0.10 -0.04 1.64 1.33 2k2cA8 LEU 92 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.69 2k2cA8 LEU 92 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.77 2k2cA8 PHE 93 H -0.26 0.27 -0.01 -0.55 8.34 7.79 2k2cA8 PHE 93 HA 0.17 0.11 0.54 -0.75 4.62 4.69 2k2cA8 PHE 93 HB2 0.15 0.38 0.07 -0.04 3.15 3.71 2k2cA8 PHE 93 HB3 0.15 0.06 0.02 -0.04 3.06 3.25 2k2cA8 PHE 93 HD2 0.09 -0.14 -0.08 -0.04 7.28 7.11 2k2cA8 PHE 93 HE2 0.02 -0.07 -0.34 -0.04 7.38 6.94 2k2cA8 PHE 93 HZ 0.02 0.04 -0.31 -0.04 7.32 7.03 2k2cA8 ASP 94 H 0.27 0.22 0.02 -0.55 8.40 8.36 2k2cA8 ASP 94 HA 0.18 0.34 0.79 -0.75 4.63 5.19 2k2cA8 ASP 94 HB2 0.17 -0.12 0.18 -0.04 2.71 2.89 2k2cA8 ASP 94 HB3 0.24 0.06 -0.18 -0.04 2.70 2.78 2k2cA8 LYS 95 H 0.10 0.14 0.20 -0.55 8.42 8.30 2k2cA8 LYS 95 HA 0.09 -0.04 0.60 -0.75 4.32 4.21 2k2cA8 LYS 95 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 2k2cA8 LYS 95 HB3 0.04 0.07 0.03 -0.04 1.79 1.89 2k2cA8 LYS 95 HG2 0.06 0.04 0.13 -0.04 1.46 1.64 2k2cA8 LYS 95 HG3 0.06 -0.09 0.21 -0.04 1.46 1.60 2k2cA8 LYS 95 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 2k2cA8 LYS 95 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 2k2cA8 LYS 95 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2k2cA8 LYS 95 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 2k2cA8 ASP 96 H 0.10 0.12 0.23 -0.55 8.40 8.30 2k2cA8 ASP 96 HA 0.03 0.07 0.51 -0.75 4.63 4.48 2k2cA8 ASP 96 HB2 0.23 0.05 0.00 -0.04 2.71 2.95 2k2cA8 ASP 96 HB3 0.11 0.03 0.16 -0.04 2.70 2.96 2k2cA8 LYS 97 H -0.04 0.26 0.06 -0.55 8.42 8.15 2k2cA8 LYS 97 HA 0.02 0.19 0.79 -0.75 4.32 4.56 2k2cA8 LYS 97 HB2 -0.03 -0.03 0.18 -0.04 1.87 1.96 2k2cA8 LYS 97 HB3 -0.00 0.03 0.11 -0.04 1.79 1.89 2k2cA8 LYS 97 HG2 0.01 0.06 -0.10 -0.04 1.46 1.39 2k2cA8 LYS 97 HG3 0.00 0.01 -0.44 -0.04 1.46 0.99 2k2cA8 LYS 97 HD2 -0.02 0.00 0.02 -0.04 1.69 1.64 2k2cA8 LYS 97 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 2k2cA8 LYS 97 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.88 2k2cA8 LYS 97 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 2k2cA8 LYS 98 H 0.03 0.23 -0.16 -0.55 8.42 7.96 2k2cA8 LYS 98 HA 0.05 0.06 0.24 -0.75 4.32 3.91 2k2cA8 LYS 98 HB2 0.04 0.20 -0.25 -0.04 1.87 1.82 2k2cA8 LYS 98 HB3 0.06 -0.21 0.19 -0.04 1.79 1.80 2k2cA8 LYS 98 HG2 0.03 -0.04 -0.16 -0.04 1.46 1.25 2k2cA8 LYS 98 HG3 0.04 0.05 -0.13 -0.04 1.46 1.37 2k2cA8 LYS 98 HD2 0.04 0.06 -0.01 -0.04 1.69 1.73 2k2cA8 LYS 98 HD3 0.05 -0.07 0.03 -0.04 1.68 1.65 2k2cA8 LYS 98 HE2 0.05 -0.02 0.05 -0.04 2.99 3.03 2k2cA8 LYS 98 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 2k2cA8 GLN 99 H -0.03 -0.12 -0.30 -0.55 8.47 7.47 2k2cA8 GLN 99 HA -0.20 0.22 0.08 -0.75 4.36 3.70 2k2cA8 GLN 99 HB2 -0.27 -0.14 -0.11 -0.04 2.15 1.59 2k2cA8 GLN 99 HB3 -0.47 -0.06 -0.04 -0.04 2.02 1.41 2k2cA8 GLN 99 HG2 -1.02 0.02 -0.43 -0.04 2.40 0.92 2k2cA8 GLN 99 HG3 -0.53 0.31 -0.24 -0.04 2.39 1.89 2k2cA8 GLN 99 HE21 -0.24 -0.07 -0.18 -0.04 6.97 6.44 2k2cA8 GLN 99 HE22 -0.16 0.00 -0.25 -0.04 7.69 7.25 2k2cA8 TYR 100 H -0.46 0.30 0.17 -0.55 8.29 7.76 2k2cA8 TYR 100 HA -0.07 0.12 0.82 -0.75 4.56 4.68 2k2cA8 TYR 100 HB2 -0.41 0.02 -0.05 -0.04 3.06 2.58 2k2cA8 TYR 100 HB3 -0.30 -0.00 0.01 -0.04 2.98 2.65 2k2cA8 TYR 100 HD2 -0.48 0.09 -0.43 -0.04 7.15 6.29 2k2cA8 TYR 100 HE2 -0.25 -0.06 -0.20 -0.04 6.85 6.30 2k2cA8 HIS 101 H 0.16 0.18 0.08 -0.55 8.41 8.28 2k2cA8 HIS 101 HA -0.11 0.22 0.90 -0.75 4.63 4.89 2k2cA8 HIS 101 HB2 0.12 0.01 -0.07 -0.04 3.26 3.29 2k2cA8 HIS 101 HB3 0.07 -0.03 0.09 -0.04 3.20 3.30 2k2cA8 HIS 101 HD2 0.04 -0.07 -0.21 -0.04 6.97 6.68 2k2cA8 HIS 101 HE1 0.04 0.12 -0.47 -0.04 7.75 7.40 2k2cA8 CYS 102 H -0.29 0.45 0.13 -0.55 8.50 8.24 2k2cA8 CYS 102 HA 0.03 0.06 0.66 -0.75 4.58 4.57 2k2cA8 CYS 102 HB2 0.16 0.08 0.04 -0.04 2.97 3.21 2k2cA8 CYS 102 HB3 -0.09 -0.01 0.17 -0.04 2.97 3.00 2k2cA8 GLU 103 H 0.00 0.24 0.16 -0.55 8.60 8.46 2k2cA8 GLU 103 HA 0.11 0.10 0.26 -0.75 4.29 4.00 2k2cA8 GLU 103 HB2 0.07 0.05 -0.03 -0.04 2.09 2.15 2k2cA8 GLU 103 HB3 0.17 0.04 0.06 -0.04 1.99 2.22 2k2cA8 GLU 103 HG2 0.08 0.04 0.04 -0.04 2.34 2.46 2k2cA8 GLU 103 HG3 0.10 0.07 0.15 -0.04 2.34 2.62 2k2cA8 ASN 104 H -0.08 0.03 -0.14 -0.55 8.53 7.78 2k2cA8 ASN 104 HA -0.05 0.13 0.36 -0.75 4.76 4.44 2k2cA8 ASN 104 HB2 -0.20 0.09 -0.05 -0.04 2.88 2.68 2k2cA8 ASN 104 HB3 -0.12 0.01 0.04 -0.04 2.79 2.68 2k2cA8 ASN 104 HD21 -0.11 0.02 0.03 -0.04 7.03 6.92 2k2cA8 ASN 104 HD22 -0.21 0.00 -0.02 -0.04 7.74 7.47 2k2cA8 CYS 105 H -0.16 -0.02 -0.25 -0.55 8.50 7.52 2k2cA8 CYS 105 HA -0.03 0.13 0.44 -0.75 4.58 4.37 2k2cA8 CYS 105 HB2 -0.07 -0.03 0.05 -0.04 2.97 2.88 2k2cA8 CYS 105 HB3 -0.01 0.03 -0.03 -0.04 2.97 2.92 2k2cA8 GLY 106 H -0.10 0.31 -0.22 -0.55 8.43 7.87 2k2cA8 GLY 106 HA2 0.15 0.01 0.20 -0.51 4.01 3.86 2k2cA8 GLY 106 HA3 0.12 0.11 0.46 -0.51 4.01 4.20 2k2cA8 ILE 107 H -0.15 0.13 -0.06 -0.55 8.25 7.62 2k2cA8 ILE 107 HA 0.05 0.18 0.73 -0.75 4.18 4.38 2k2cA8 ILE 107 HB -0.06 -0.02 0.00 -0.04 1.89 1.78 2k2cA8 ILE 107 HG12 -0.04 -0.05 -0.15 -0.04 1.49 1.21 2k2cA8 ILE 107 HG13 -0.11 -0.06 -0.24 -0.04 1.21 0.76 2k2cA8 ILE 107 HG23 0.03 0.05 -0.21 -0.04 0.93 0.75 2k2cA8 ILE 107 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 2k2cA8 CYS 108 H -0.05 0.30 0.11 -0.55 8.50 8.31 2k2cA8 CYS 108 HA -0.38 0.13 0.61 -0.75 4.58 4.18 2k2cA8 CYS 108 HB2 -0.36 0.02 -0.24 -0.04 2.97 2.35 2k2cA8 CYS 108 HB3 -0.01 -0.08 0.06 -0.04 2.97 2.90 2k2cA8 ARG 109 H -0.51 0.36 0.15 -0.55 8.46 7.91 2k2cA8 ARG 109 HA -0.21 0.07 0.31 -0.75 4.34 3.75 2k2cA8 ARG 109 HB2 -0.16 0.03 -0.06 -0.04 1.90 1.67 2k2cA8 ARG 109 HB3 -0.11 -0.13 0.18 -0.04 1.80 1.69 2k2cA8 ARG 109 HG2 -0.08 0.02 -0.18 -0.04 1.67 1.40 2k2cA8 ARG 109 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.61 2k2cA8 ARG 109 HD2 -0.04 0.25 0.22 -0.04 3.22 3.62 2k2cA8 ARG 109 HD3 0.12 -0.04 0.05 -0.04 3.22 3.32 2k2cA8 ILE 110 H -0.13 0.11 0.13 -0.55 8.25 7.80 2k2cA8 ILE 110 HA -0.13 -0.00 0.34 -0.75 4.18 3.64 2k2cA8 ILE 110 HB -0.07 0.01 0.16 -0.04 1.89 1.95 2k2cA8 ILE 110 HG12 -0.08 -0.04 0.16 -0.04 1.49 1.49 2k2cA8 ILE 110 HG13 -0.06 0.04 0.10 -0.04 1.21 1.24 2k2cA8 ILE 110 HG23 -0.03 0.01 -0.00 -0.04 0.93 0.87 2k2cA8 ILE 110 HD13 -0.07 -0.03 0.07 -0.04 0.88 0.81 2k2cA8 GLY 111 H -0.05 0.27 0.14 -0.55 8.43 8.24 2k2cA8 GLY 111 HA2 0.08 0.03 0.42 -0.51 4.01 4.04 2k2cA8 GLY 111 HA3 0.20 0.09 0.24 -0.51 4.01 4.03 2k2cA8 PRO 112 HA 0.10 0.10 0.49 -0.51 4.44 4.61 2k2cA8 PRO 112 HB2 0.08 -0.12 0.10 -0.04 2.28 2.31 2k2cA8 PRO 112 HB3 0.07 0.05 0.11 -0.04 2.02 2.20 2k2cA8 PRO 112 HG2 0.10 0.22 0.23 -0.04 2.03 2.54 2k2cA8 PRO 112 HG3 0.07 0.02 0.14 -0.04 2.03 2.22 2k2cA8 PRO 112 HD2 0.14 0.15 0.15 -0.04 3.68 4.08 2k2cA8 PRO 112 HD3 0.08 0.10 0.18 -0.04 3.65 3.98 2k2cA8 LYS 113 H 0.13 0.50 0.32 -0.55 8.42 8.82 2k2cA8 LYS 113 HA 0.11 0.07 0.31 -0.75 4.32 4.06 2k2cA8 LYS 113 HB2 0.18 -0.03 0.04 -0.04 1.87 2.02 2k2cA8 LYS 113 HB3 0.15 0.14 -0.02 -0.04 1.79 2.02 2k2cA8 LYS 113 HG2 0.11 -0.17 0.11 -0.04 1.46 1.47 2k2cA8 LYS 113 HG3 0.11 -0.01 -0.11 -0.04 1.46 1.41 2k2cA8 LYS 113 HD2 0.09 0.11 -0.30 -0.04 1.69 1.54 2k2cA8 LYS 113 HD3 0.09 -0.07 -0.06 -0.04 1.68 1.59 2k2cA8 LYS 113 HE2 0.12 -0.05 -0.02 -0.04 2.99 2.99 2k2cA8 LYS 113 HE3 0.13 -0.00 -0.01 -0.04 2.99 3.07 2k2cA8 GLU 114 H 0.12 0.02 -0.23 -0.55 8.60 7.96 2k2cA8 GLU 114 HA 0.07 0.15 0.60 -0.75 4.29 4.36 2k2cA8 GLU 114 HB2 0.04 0.04 0.04 -0.04 2.09 2.16 2k2cA8 GLU 114 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 2k2cA8 GLU 114 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.28 2k2cA8 GLU 114 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 2k2cA8 ASP 115 H 0.12 0.20 -0.50 -0.55 8.40 7.67 2k2cA8 ASP 115 HA 0.02 0.22 0.83 -0.75 4.63 4.94 2k2cA8 ASP 115 HB2 0.04 0.04 -0.10 -0.04 2.71 2.65 2k2cA8 ASP 115 HB3 0.07 0.01 0.19 -0.04 2.70 2.93 2k2cA8 PHE 116 H -0.03 0.32 -0.09 -0.55 8.34 7.99 2k2cA8 PHE 116 HA 0.01 0.04 0.67 -0.75 4.62 4.59 2k2cA8 PHE 116 HB2 -0.39 0.12 0.03 -0.04 3.15 2.86 2k2cA8 PHE 116 HB3 -0.34 0.20 -0.20 -0.04 3.06 2.68 2k2cA8 PHE 116 HD2 -0.36 0.02 -0.20 -0.04 7.28 6.70 2k2cA8 PHE 116 HE2 -0.13 -0.01 -0.06 -0.04 7.38 7.14 2k2cA8 PHE 116 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 2k2cA8 PHE 117 H 0.06 0.61 0.12 -0.55 8.34 8.58 2k2cA8 PHE 117 HA -0.44 0.07 0.45 -0.75 4.62 3.96 2k2cA8 PHE 117 HB2 -0.15 0.05 -0.02 -0.04 3.15 2.99 2k2cA8 PHE 117 HB3 -0.18 0.04 -0.21 -0.04 3.06 2.68 2k2cA8 PHE 117 HD2 -0.10 -0.03 -0.43 -0.04 7.28 6.68 2k2cA8 PHE 117 HE2 -0.15 0.09 -0.15 -0.04 7.38 7.12 2k2cA8 PHE 117 HZ -0.38 0.09 0.03 -0.04 7.32 7.02 2k2cA8 HIS 118 H 0.02 0.15 0.05 -0.55 8.41 8.09 2k2cA8 HIS 118 HA -0.16 0.22 0.89 -0.75 4.63 4.83 2k2cA8 HIS 118 HB2 0.10 -0.07 0.02 -0.04 3.26 3.28 2k2cA8 HIS 118 HB3 0.04 -0.04 0.11 -0.04 3.20 3.27 2k2cA8 HIS 118 HD2 0.03 -0.07 -0.26 -0.04 6.97 6.61 2k2cA8 HIS 118 HE1 0.01 -0.00 -0.26 -0.04 7.75 7.46 2k2cA8 CYS 119 H -0.59 0.55 0.21 -0.55 8.50 8.12 2k2cA8 CYS 119 HA 0.06 -0.07 0.56 -0.75 4.58 4.38 2k2cA8 CYS 119 HB2 -0.08 -0.10 0.13 -0.04 2.97 2.88 2k2cA8 CYS 119 HB3 -0.01 0.29 0.23 -0.04 2.97 3.44 2k2cA8 LEU 120 H 0.04 0.08 0.17 -0.55 8.37 8.10 2k2cA8 LEU 120 HA 0.11 0.05 0.36 -0.75 4.35 4.11 2k2cA8 LEU 120 HB2 0.05 -0.08 0.14 -0.04 1.64 1.71 2k2cA8 LEU 120 HB3 0.06 0.01 -0.01 -0.04 1.64 1.66 2k2cA8 LEU 120 HG 0.08 0.04 0.10 -0.04 1.64 1.82 2k2cA8 LEU 120 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 2k2cA8 LEU 120 HD23 0.16 0.00 -0.04 -0.04 0.89 0.97 2k2cA8 LYS 121 H 0.04 0.01 0.00 -0.55 8.42 7.92 2k2cA8 LYS 121 HA 0.03 0.09 0.67 -0.75 4.32 4.35 2k2cA8 LYS 121 HB2 0.04 -0.03 0.07 -0.04 1.87 1.92 2k2cA8 LYS 121 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 2k2cA8 LYS 121 HG2 0.03 -0.08 0.02 -0.04 1.46 1.39 2k2cA8 LYS 121 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 2k2cA8 LYS 121 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 2k2cA8 LYS 121 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2k2cA8 LYS 121 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2k2cA8 LYS 121 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2k2cA8 CYS 122 H 0.01 0.08 0.03 -0.55 8.50 8.07 2k2cA8 CYS 122 HA -0.02 -0.04 0.29 -0.75 4.58 4.06 2k2cA8 CYS 122 HB2 -0.17 -0.01 0.09 -0.04 2.97 2.83 2k2cA8 CYS 122 HB3 -0.13 0.01 0.03 -0.04 2.97 2.82 2k2cA8 ASN 123 H 0.02 0.04 -0.04 -0.55 8.53 8.00 2k2cA8 ASN 123 HA -0.07 0.43 0.21 -0.75 4.76 4.57 2k2cA8 ASN 123 HB2 0.08 -0.06 0.17 -0.04 2.88 3.03 2k2cA8 ASN 123 HB3 0.22 -0.03 0.03 -0.04 2.79 2.96 2k2cA8 ASN 123 HD21 0.13 -0.05 -0.00 -0.04 7.03 7.07 2k2cA8 ASN 123 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 2k2cA8 LEU 124 H -0.18 0.60 0.45 -0.55 8.37 8.69 2k2cA8 LEU 124 HA 0.08 0.02 0.16 -0.75 4.35 3.86 2k2cA8 LEU 124 HB2 0.02 -0.11 0.13 -0.04 1.64 1.64 2k2cA8 LEU 124 HB3 0.03 0.14 0.14 -0.04 1.64 1.92 2k2cA8 LEU 124 HG 0.07 -0.01 -0.24 -0.04 1.64 1.42 2k2cA8 LEU 124 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.90 2k2cA8 LEU 124 HD23 0.06 0.05 -0.38 -0.04 0.89 0.58 2k2cA8 CYS 125 H -0.00 0.21 0.10 -0.55 8.50 8.26 2k2cA8 CYS 125 HA -0.31 0.32 1.15 -0.75 4.58 4.99 2k2cA8 CYS 125 HB2 0.25 0.03 -0.01 -0.04 2.97 3.20 2k2cA8 CYS 125 HB3 0.21 -0.04 -0.08 -0.04 2.97 3.02 2k2cA8 LEU 126 H -0.70 0.37 0.26 -0.55 8.37 7.75 2k2cA8 LEU 126 HA -0.01 0.18 0.81 -0.75 4.35 4.57 2k2cA8 LEU 126 HB2 -0.01 0.08 -0.03 -0.04 1.64 1.64 2k2cA8 LEU 126 HB3 0.03 -0.10 0.16 -0.04 1.64 1.70 2k2cA8 LEU 126 HG -0.06 0.01 -0.17 -0.04 1.64 1.37 2k2cA8 LEU 126 HD13 -0.49 -0.03 -0.16 -0.04 0.93 0.22 2k2cA8 LEU 126 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2k2cA8 ALA 127 H 0.11 0.13 0.14 -0.55 8.40 8.23 2k2cA8 ALA 127 HA 0.16 0.38 0.89 -0.75 4.34 5.01 2k2cA8 ALA 127 HB3 0.09 0.00 0.14 -0.04 1.41 1.59 2k2cA8 MET 128 H 0.10 0.44 -0.19 -0.55 8.47 8.28 2k2cA8 MET 128 HA -0.06 0.14 0.35 -0.75 4.52 4.19 2k2cA8 MET 128 HB2 -0.01 0.07 -0.06 -0.04 2.15 2.11 2k2cA8 MET 128 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.00 2k2cA8 MET 128 HG2 -0.07 0.06 0.01 -0.04 2.63 2.58 2k2cA8 MET 128 HG3 -0.09 -0.02 -0.04 -0.04 2.56 2.37 2k2cA8 MET 128 HE3 -0.10 0.01 -0.07 -0.04 2.10 1.90 2k2cA8 ASN 129 H 0.03 0.11 -0.13 -0.55 8.53 8.00 2k2cA8 ASN 129 HA -0.01 0.17 0.60 -0.75 4.76 4.76 2k2cA8 ASN 129 HB2 0.01 0.01 0.08 -0.04 2.88 2.94 2k2cA8 ASN 129 HB3 0.03 0.01 0.03 -0.04 2.79 2.81 2k2cA8 ASN 129 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2k2cA8 ASN 129 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2k2cA8 LEU 130 H 0.06 0.32 -0.77 -0.55 8.37 7.43 2k2cA8 LEU 130 HA 0.03 0.19 0.69 -0.75 4.35 4.51 2k2cA8 LEU 130 HB2 0.06 -0.03 -0.12 -0.04 1.64 1.51 2k2cA8 LEU 130 HB3 0.09 -0.15 0.14 -0.04 1.64 1.68 2k2cA8 LEU 130 HG 0.04 0.02 0.05 -0.04 1.64 1.71 2k2cA8 LEU 130 HD13 0.05 -0.01 0.10 -0.04 0.93 1.03 2k2cA8 LEU 130 HD23 0.04 0.01 0.05 -0.04 0.89 0.95 2k2cA8 GLN 131 H -0.02 0.17 -0.29 -0.55 8.47 7.78 2k2cA8 GLN 131 HA -0.02 0.10 0.36 -0.75 4.36 4.04 2k2cA8 GLN 131 HB2 -0.38 0.08 0.16 -0.04 2.15 1.97 2k2cA8 GLN 131 HB3 -0.21 -0.00 0.09 -0.04 2.02 1.86 2k2cA8 GLN 131 HG2 -0.40 -0.00 -0.10 -0.04 2.40 1.85 2k2cA8 GLN 131 HG3 -1.48 -0.02 0.02 -0.04 2.39 0.86 2k2cA8 GLN 131 HE21 -0.23 -0.00 -0.01 -0.04 6.97 6.69 2k2cA8 GLN 131 HE22 -0.27 -0.01 -0.03 -0.04 7.69 7.33 2k2cA8 GLY 132 H -0.04 0.10 -0.16 -0.55 8.43 7.79 2k2cA8 GLY 132 HA2 -0.01 0.12 0.31 -0.51 4.01 3.91 2k2cA8 GLY 132 HA3 -0.01 0.03 0.23 -0.51 4.01 3.76 2k2cA8 ARG 133 H 0.05 0.12 -0.82 -0.55 8.46 7.26 2k2cA8 ARG 133 HA 0.06 0.03 0.34 -0.75 4.34 4.02 2k2cA8 ARG 133 HB2 0.07 -0.03 0.04 -0.04 1.90 1.94 2k2cA8 ARG 133 HB3 0.12 0.08 0.01 -0.04 1.80 1.98 2k2cA8 ARG 133 HG2 0.09 -0.02 -0.01 -0.04 1.67 1.69 2k2cA8 ARG 133 HG3 0.12 -0.01 -0.07 -0.04 1.67 1.67 2k2cA8 ARG 133 HD2 0.05 0.02 0.05 -0.04 3.22 3.30 2k2cA8 ARG 133 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 2k2cA8 HIS 134 H 0.18 0.30 -0.27 -0.55 8.41 8.08 2k2cA8 HIS 134 HA 0.04 0.03 0.40 -0.75 4.63 4.34 2k2cA8 HIS 134 HB2 0.10 0.14 0.10 -0.04 3.26 3.57 2k2cA8 HIS 134 HB3 0.05 -0.07 -0.20 -0.04 3.20 2.94 2k2cA8 HIS 134 HD2 0.05 -0.04 -0.22 -0.04 6.97 6.72 2k2cA8 HIS 134 HE1 -0.06 0.22 0.02 -0.04 7.75 7.89 2k2cA8 LYS 135 H 0.00 0.21 0.11 -0.55 8.42 8.19 2k2cA8 LYS 135 HA 0.03 0.14 0.72 -0.75 4.32 4.46 2k2cA8 LYS 135 HB2 -0.00 -0.08 0.10 -0.04 1.87 1.84 2k2cA8 LYS 135 HB3 0.01 0.09 0.11 -0.04 1.79 1.96 2k2cA8 LYS 135 HG2 -0.02 0.06 0.14 -0.04 1.46 1.59 2k2cA8 LYS 135 HG3 -0.04 -0.02 0.19 -0.04 1.46 1.55 2k2cA8 LYS 135 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2k2cA8 LYS 135 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2k2cA8 LYS 135 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2k2cA8 LYS 135 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2k2cA8 CYS 136 H 0.04 0.27 -0.14 -0.55 8.50 8.12 2k2cA8 CYS 136 HA 0.00 0.15 0.33 -0.75 4.58 4.31 2k2cA8 CYS 136 HB2 0.05 0.00 0.00 -0.04 2.97 2.98 2k2cA8 CYS 136 HB3 0.06 -0.00 0.08 -0.04 2.97 3.07 2k2cA8 ILE 137 H 0.00 -0.01 -0.67 -0.55 8.25 7.02 2k2cA8 ILE 137 HA -0.00 0.20 0.45 -0.75 4.18 4.08 2k2cA8 ILE 137 HB 0.00 0.02 0.02 -0.04 1.89 1.89 2k2cA8 ILE 137 HG12 0.01 -0.09 -0.11 -0.04 1.49 1.26 2k2cA8 ILE 137 HG13 0.00 0.02 -0.03 -0.04 1.21 1.17 2k2cA8 ILE 137 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 2k2cA8 ILE 137 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82